2-Pentanone

Formula: C₅H₁₀O
Molecular weight: 86.1323
IUPAC Standard InChI: InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
IUPAC Standard InChIKey: XNLICIUVMPYHGG-UHFFFAOYSA-N
CAS Registry Number: 107-87-9
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Other names: Ethyl acetone; Methyl n-propyl ketone; Methyl propyl ketone; Propyl methyl ketone; n-C3H7COCH3; Pentan-2-one; Metylopropyloketon; UN 1249; n-Propyl methyl ketone; Pentanone-2; NSC 5350
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Van Den Dool and Kratz RI, non-polar column, temperature ramp

Go To: Top, References, Notes

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-5	DB-5	DB-1	HP-5	CP-Sil 8CB-MS
Column length (m)	60.	30.	25.	25.	60.
Carrier gas				He
Substrate
Column diameter (mm)	0.32	0.25	0.2	0.2	0.25
Phase thickness (μm)	1.	1.	0.33	1.	0.25
T_start (C)	40.	50.	50.	40.	40.
T_end (C)	260.	290.	300.	280.	280.
Heat rate (K/min)	4.	10.	4.	5.	4.
Initial hold (min)	2.	1.			2.
Final hold (min)	10.	10.		5.	5.
I	686.	695.	651.	699.	683.
Reference	Methven L., Tsoukka M., et al., 2007	Bylaite and Meyer, 2006	Osorio, Alarcon, et al., 2006	Solina, Baumgartner, et al., 2005	Hierro, de la Hoz, et al., 2004
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	SPB-5	HP-5	CP-Sil 8CB-MS	Petrocol DH	CP Sil 5 CB
Column length (m)	30.	30.	60.	50.	60.
Carrier gas	He			He	He
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.25	0.32
Phase thickness (μm)	0.25	0.1	0.25	0.5	0.25
T_start (C)	60.	-30.	40.	35.	60.
T_end (C)	250.	250.	280.	200.	280.
Heat rate (K/min)	4.	10.	4.	3.	3.
Initial hold (min)	2.	1.	2.	10.	10.
Final hold (min)	20.	5.	5.	10.	60.
I	689.	685.	710.	673.9	653.
Reference	Píno, Marbot, et al., 2004	Siegmund and Murkovic, 2004	Bruna, Hierro, et al., 2003	Censullo, Jones, et al., 2003	Pino, Almora, et al., 2003
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	SPB-5	DB-5	CP Sil 8 CB	CP Sil 5 CB	CP Sil 5 CB
Column length (m)	30.	30.	60.	30.	50.
Carrier gas	He	He	He	H2	He
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.25	0.32
Phase thickness (μm)	0.25	1.	0.25	0.25	0.4
T_start (C)	60.	50.	40.	60.	60.
T_end (C)	250.	200.	280.	280.	280.
Heat rate (K/min)	4.	2.5	4.	2.	3.
Initial hold (min)	2.		2.	10.	10.
Final hold (min)	20.			40.	60.
I	689.	681.8	692.	653.	653.
Reference	Pino, Marbot, et al., 2003	Xu, van Stee, et al., 2003	Elmore, Campo, et al., 2002	Pino, Marbot, et al., 2002	Pino, Marbot, et al., 2002, 2
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	BPX-5	BPX-5	CP-Sil 8CB-MS	SPB-1	CP Sil 5 CB
Column length (m)	50.	50.	60.	30.	50.
Carrier gas	He	He		He	He
Substrate
Column diameter (mm)	0.32	0.32	0.25	0.32	0.32
Phase thickness (μm)	0.5	0.5	0.25	4.	0.4
T_start (C)	60.	60.	40.	45.	60.
T_end (C)	250.	250.	280.	240.	280.
Heat rate (K/min)	4.	4.	4.	5.	3.
Initial hold (min)	5.	5.	2.	13.	10.
Final hold (min)	10.	10.		5.	60.
I	680.	680.	692.	673.	653.
Reference	Ames, Guy, et al., 2001	Ames, Guy, et al., 2001	Bruna, Hierro, et al., 2001	Larráyoz, Addis, et al., 2001	Pino and Marbot, 2001
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	CP Sil 5 CB	CP Sil 8 CB	DB-5	OV-1	BPX-5
Column length (m)	50.	60.	30.	20.	50.
Carrier gas	He	He	H2	He	He
Substrate
Column diameter (mm)	0.32	0.25	0.32	0.32	0.32
Phase thickness (μm)	0.4	0.25	1.	0.3	0.50
T_start (C)	60.	40.	40.	45.	40.
T_end (C)	280.	280.	210.	220.	280.
Heat rate (K/min)	3.	4.	3.	10.	4.
Initial hold (min)	10.	2.		5.
Final hold (min)	60.			10.
I	653.	693.	715.	680.	698.
Reference	Pino, Marbot, et al., 2001	Elmore, Mottram, et al., 2000	Moio, Piombino, et al., 2000	Valero, Sanz, et al., 1999	Aaslyng, Elmore, et al., 1998
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	SPB-5	SE-54	SE-54	DB-5	DB-5
Column length (m)	60.	25.	25.	30.	30.
Carrier gas	He	H2	H2		H2
Substrate
Column diameter (mm)	0.32	0.31	0.31	0.32	0.32
Phase thickness (μm)	1.			1.	1.
T_start (C)	40.	35.	35.	60.	40.
T_end (C)	200.	250.	250.	250.	210.
Heat rate (K/min)	3.	4.	4.	4.	3.
Initial hold (min)	5.	3.	3.	5.
Final hold (min)	2.			20.
I	684.	682.	684.	689.	715.
Reference	Verdier-Metz., Coulon, et al., 1998	Li, Wang, et al., 1998	Li, Wang, et al., 1998	Madruga and Mottram, 1998	Moio and Addeo, 1998
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-5	DB-1	OV-101	OV-101	DB-1
Column length (m)	30.	30.	50.	50.	50.
Carrier gas	H2	He	He	He	He
Substrate
Column diameter (mm)	0.32	0.32	0.31	0.32	0.32
Phase thickness (μm)	1.	5.	0.5	0.50	1.05
T_start (C)	40.	35.	50.	50.	40.
T_end (C)	210.	270.	250.	250.	260.
Heat rate (K/min)	3.	10.	4.	2.	2.
Initial hold (min)		1.
Final hold (min)					40.
I	715.	666.00	682.	630.	666.
Reference	Moio and Addeo, 1998	Bartelt, 1997	Misharina, Golovnya, et al., 1992	Misharina, Aerove, et al., 1991	Wu, Kuo, et al., 1991
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-5	OV-101	OV-101	OV-101	OV-101
Column length (m)	0.32	50.	50.	50.	50.
Carrier gas	H2
Substrate
Column diameter (mm)	1.	0.27	0.27	0.27	0.27
Phase thickness (μm)
T_start (C)	30.	110.	125.	80.	80.
T_end (C)	180.
Heat rate (K/min)	1.5	2.	2.	2.	3.
Initial hold (min)	5.
Final hold (min)
I	700.	663.	664.	661.	662.
Reference	Guichard and Souty, 1988	Wang and Sun, 1985	Wang and Sun, 1985	Wang and Sun, 1985	Wang and Sun, 1985
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary
Active phase	OV-101	OV-101	CP Sil 5 CB
Column length (m)	50.	50.	25.
Carrier gas
Substrate
Column diameter (mm)	0.27	0.27	0.22
Phase thickness (μm)
T_start (C)	80.	95.	70.
T_end (C)			205.
Heat rate (K/min)	4.	2.	4.
Initial hold (min)
Final hold (min)
I	662.	662.	645.
Reference	Wang and Sun, 1985	Wang and Sun, 1985	Hendriks and Bruins, 1983
Comment	MSDC-RI	MSDC-RI	MSDC-RI

References

Go To: Top, Van Den Dool and Kratz RI, non-polar column, temperature ramp, Notes

Methven L., Tsoukka M., et al., 2007
Methven L.; Tsoukka M.; Oruna-Concha M.J.; Parker J.K.; Mottram D.S., Influence of sulfur amino acids on the volatile and nonvolatile components of cooked salmon (Salmo salar), J. Agric. Food Chem., 2007, 55, 4, 1427-1436, https://doi.org/10.1021/jf0625611 . [all data]

Bylaite and Meyer, 2006
Bylaite, E.; Meyer, A.S., · Characterisation of volatile aroma compounds of orange juices by three dynamic and static headspace gas chromatography techniques, Eur. Food Res. Technol., 2006, 222, 1-2, 176-184, https://doi.org/10.1007/s00217-005-0141-8 . [all data]

Osorio, Alarcon, et al., 2006
Osorio, C.; Alarcon, M.; Moreno, C.; Bonilla, A.; Barrios, J.; Garzon, C.; Duque, C., Characterization of Odor-Active Volatiles in Champa ( Campomanesia lineatifolia R. P.), J. Agric. Food Chem., 2006, 54, 2, 509-516, https://doi.org/10.1021/jf052098c . [all data]

Solina, Baumgartner, et al., 2005
Solina, M.; Baumgartner, P.; Johnson, R.L.; Whitfield, F.B., Volatile aroma components of soy protein isolate and acid-hydrolysed vegetable protein, Food Chem., 2005, 90, 4, 861-873, https://doi.org/10.1016/j.foodchem.2004.06.005 . [all data]

Hierro, de la Hoz, et al., 2004
Hierro, E.; de la Hoz, L.; Ordóñez, J.A., Headspace volatile compounds from salted and occasionally smoked dried meats (cecinas) as affected by animal species, Food Chem., 2004, 85, 4, 649-657, https://doi.org/10.1016/j.foodchem.2003.07.001 . [all data]

Píno, Marbot, et al., 2004
Píno, J.A.; Marbot, R.; Vázquez, C., Volatile components of the fruits of Vangueria madagascariensis J. F. Gmel. from Cuba, J. Essent. Oil Res., 2004, 16, 4, 302-304, https://doi.org/10.1080/10412905.2004.9698727 . [all data]

Siegmund and Murkovic, 2004
Siegmund, B.; Murkovic, M., Changes in chemical composition of pumpkin seeds during the roasting process for production of pumpkin seed oil (Part 2: volatile compounds), Food Chem., 2004, 84, 3, 367-374, https://doi.org/10.1016/S0308-8146(03)00241-3 . [all data]

Bruna, Hierro, et al., 2003
Bruna, J.M.; Hierro, E.M.; de la Hoz, L.; Mottram, D.S.; Fernández, M.; Ordóñez, J.A., Changes in selected biochemical and sensory parameters as affected by the superficial inoculation of Penicillium camemberti on dry fermented sausages, Int. J. Food Microbiol., 2003, 85, 1-2, 111-125, https://doi.org/10.1016/S0168-1605(02)00505-6 . [all data]

Censullo, Jones, et al., 2003
Censullo, A.C.; Jones, D.R.; Wills, M.T., Speciation of the volatile organic compounds (VOCs) in solventborne aerosol coatings by solid phase microextraction-gas chromatography, J. Coat. Technol., 2003, 75, 936, 47-53, https://doi.org/10.1007/BF02697922 . [all data]

Pino, Almora, et al., 2003
Pino, J.; Almora, K.; Marbot, R., Volatile components of papaya (Carica papaya L., maradol variety) fruit, Flavour Fragr. J., 2003, 18, 6, 492-496, https://doi.org/10.1002/ffj.1248 . [all data]

Pino, Marbot, et al., 2003
Pino, J.; Marbot, R.; Rosado, A.; Vázquez, C., Volatile constituents of fruits of Garcinia dulcis Kurz. from Cuba, Flavour Fragr. J., 2003, 18, 4, 271-274, https://doi.org/10.1002/ffj.1187 . [all data]

Xu, van Stee, et al., 2003
Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J., Comprehensive two-dimensional gas chromatography (GC×GC) measurements of volatile organic compounds in the atmosphere, Atmos. Chem. Phys., 2003, 3, 3, 665-682, https://doi.org/10.5194/acp-3-665-2003 . [all data]

Elmore, Campo, et al., 2002
Elmore, J.S.; Campo, M.M.; Enser, M.; Mottram, D.S., Effect of lipid composition on meat-like model systems containing cysteine, ribose, and polyunsaturated fatty acids, J. Agric. Food Chem., 2002, 50, 5, 1126-1132, https://doi.org/10.1021/jf0108718 . [all data]

Pino, Marbot, et al., 2002
Pino, J.A.; Marbot, R.; Bello, A., Volatile compounds of Psidium salutare (H.B.K.) Berg. fruit, J. Agric. Food Chem., 2002, 50, 18, 5146-5148, https://doi.org/10.1021/jf0116303 . [all data]

Pino, Marbot, et al., 2002, 2
Pino, J.A.; Marbot, R.; Vázquez, C., Characterization of volatile in Cosa Rican Guava [Psidium friedrichsthalianum (Berg) Niedenzu] fruit, J. Agric. Food Chem., 2002, 50, 21, 6023-6026, https://doi.org/10.1021/jf011456i . [all data]

Ames, Guy, et al., 2001
Ames, J.M.; Guy, R.C.E.; Kipping, G.J., Effect of pH and temperature on the formation of volatile compounds in cysteine/reducing sugar/starch mixtures during extrusion cooking, J. Agric. Food Chem., 2001, 49, 4, 1885-1894, https://doi.org/10.1021/jf0012547 . [all data]

Bruna, Hierro, et al., 2001
Bruna, J.M.; Hierro, E.M.; de la Hoz, L.; Mottram, D.S.; Fernández, M.; Ordóñez, J.A., The contribution of Penicillium aurantiogriseum to the volatile composition and sensory quality of dry fermented sausages, Meat Sci., 2001, 59, 1, 97-107, https://doi.org/10.1016/S0309-1740(01)00058-4 . [all data]

Larráyoz, Addis, et al., 2001
Larráyoz, P.; Addis, M.; Gauch, R.; Bosset, J.O., Comparison of dynamic headspace and simultaneous distillation extraction techniques used for the analysis of the volatile components in three European PDO ewes milk cheeses, Int. Dairy J., 2001, 11, 11-12, 911-926, https://doi.org/10.1016/S0958-6946(01)00144-3 . [all data]

Pino and Marbot, 2001
Pino, J.A.; Marbot, R., Volatile flavor constituents of acerola (Malpighia emarginata DC.) fruit, J. Agric. Food Chem., 2001, 49, 12, 5880-5882, https://doi.org/10.1021/jf010270g . [all data]

Pino, Marbot, et al., 2001
Pino, J.A.; Marbot, R.; Vázquez, C., Characterization of volatiles in strawberry guava (Psidium cattleianum Sabine) fruit, J. Agric. Food Chem., 2001, 49, 12, 5883-5887, https://doi.org/10.1021/jf010414r . [all data]

Elmore, Mottram, et al., 2000
Elmore, J.S.; Mottram, D.S.; Hierro, E., Two-fibre solid-phase microextraction combined with gas chromatography-mass spectrometry for the analysis of volatile aroma compounds in cooked pork, J. Chromatogr. A, 2000, 905, 1-2, 233-240, https://doi.org/10.1016/S0021-9673(00)00990-0 . [all data]

Moio, Piombino, et al., 2000
Moio, L.; Piombino, P.; Addeo, F., Odour-impact compounds of Gorgonzola cheese, J. Dairy Res., 2000, 67, 2, 273-285, https://doi.org/10.1017/S0022029900004106 . [all data]

Valero, Sanz, et al., 1999
Valero, E.; Sanz, J.; Martinez-Castro, I., Volatile components in microwave- and conventionally-heated milk, Food Chem., 1999, 66, 3, 333-338, https://doi.org/10.1016/S0308-8146(99)00069-2 . [all data]

Aaslyng, Elmore, et al., 1998
Aaslyng, M.D.; Elmore, J.S.; Mottram, D.S., Comparison of the aroma characteristics of acid-hydrolyzed and enzyme-hydrolyzed vegetable proteins produced from soy, J. Agric. Food Chem., 1998, 46, 12, 5225-5231, https://doi.org/10.1021/jf9806816 . [all data]

Verdier-Metz., Coulon, et al., 1998
Verdier-Metz., I.; Coulon, J.-B.; PPradel, P.; Viallon, C.; Berdague, J.-L., Effect of forage conservation (hay or silage) and cow breed on the coagulation properties of milks and on the characteristics of ripened cheeses, J. Dairy Res., 1998, 65, 1, 9-21, https://doi.org/10.1017/S0022029997002616 . [all data]

Li, Wang, et al., 1998
Li, W.; Wang, H.; Sun, Y.; Huang, A.; Sun, Y., Capillary gas chromatographic analysis of volatile components in goat feces, Fenxi Huaxue, 1998, 26, 8, 935-939. [all data]

Madruga and Mottram, 1998
Madruga, M.S.; Mottram, D.S., The effect of pH on the formation of volatile compounds produced by heating a model system containing 5'-imp and cysteine, J. Braz. Chem. Soc., 1998, 9, 3, 261-271, https://doi.org/10.1590/S0103-50531998000300010 . [all data]

Moio and Addeo, 1998
Moio, L.; Addeo, F., Grana Padano cheese aroma, J. Dairy Res., 1998, 65, 2, 317-333, https://doi.org/10.1017/S0022029997002768 . [all data]

Bartelt, 1997
Bartelt, R.J., Calibration of a commercial solid-phase microextraction device for measuring headspace concentrations of organic volatiles, Anal. Chem., 1997, 69, 3, 364-372, https://doi.org/10.1021/ac960820n . [all data]

Misharina, Golovnya, et al., 1992
Misharina, T.A.; Golovnya, R.V.; Artamonova, M.P.; Zhuravskaya, N.K., Identification of volatile components of a model system with meat aroma, Zh. Anal. Khim., 1992, 47, 850-857. [all data]

Misharina, Aerove, et al., 1991
Misharina, T.A.; Aerove, A.F.; Golovnya, R.E.; Kalugina, V.I.; Rogovskaya, L.V.; Vysotskaya, L.E.; Shevtsov, V.K., Identification of volatile components of an aromatizer with a chicken odor by chromatography-mass spectrometry and chromatography-fourier transform infrared spectroscopy, J. Anal. Chem. USSR (Engl. Transl.), 1991, 8, 1187-1193. [all data]

Wu, Kuo, et al., 1991
Wu, P.; Kuo, M.-C.; Hartman, T.G.; Rosen, R.T.; Ho, C.-T., Free and glycosidically bound aroma compounds in pineapple (Ananas comosus L. Merr.), J. Agric. Food Chem., 1991, 39, 1, 170-172, https://doi.org/10.1021/jf00001a033 . [all data]

Guichard and Souty, 1988
Guichard, E.; Souty, M., Comparison of the relative quantities of aroma compounds found in fresh apricot (Prunus armeniaca) from six different varieties, Z. Lebensm. Unters. Forsch., 1988, 186, 4, 301-307, https://doi.org/10.1007/BF01027031 . [all data]

Wang and Sun, 1985
Wang, T.; Sun, Y., Correlation of Retention Indices obtained with Two Temperature Programmes, J. Chromatogr., 1985, 330, 167-171, https://doi.org/10.1016/S0021-9673(01)81973-7 . [all data]

Hendriks and Bruins, 1983
Hendriks, H.; Bruins, A.P., A tentative identification of components in the essential oil of Cannabis sativa L. by a combination of gas chromatography negative ion chemical ionization mass spectrometry and retention indices, Biomed. Mass Spectrom., 1983, 10, 6, 377-381, https://doi.org/10.1002/bms.1200100607 . [all data]

Notes

Go To: Top, Van Den Dool and Kratz RI, non-polar column, temperature ramp, References

Symbols used in this document:

T_end Final temperature

T_start Initial temperature
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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